vdw_geomgrad_inter_restricted Subroutine

public subroutine vdw_geomgrad_inter_restricted(vdw1, vdw2, pairs, s, n, grad1, grad2)

Uses

  • proc~~vdw_geomgrad_inter_restricted~~UsesGraph proc~vdw_geomgrad_inter_restricted vdw_geomgrad_inter_restricted module~mod_jacobian_mat mod_jacobian_mat proc~vdw_geomgrad_inter_restricted->module~mod_jacobian_mat module~mod_constants mod_constants proc~vdw_geomgrad_inter_restricted->module~mod_constants module~mod_io mod_io proc~vdw_geomgrad_inter_restricted->module~mod_io module~mod_memory mod_memory module~mod_jacobian_mat->module~mod_memory iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_io->module~mod_constants module~mod_memory->module~mod_constants module~mod_memory->module~mod_io module~mod_memory->iso_c_binding

Compute the dispersion repulsion energy for the whole system using a double loop algorithm

Arguments

Type IntentOptional Attributes Name
type(ommp_nonbonded_type), intent(in), target :: vdw1

Nonbonded data structure
type(ommp_nonbonded_type), intent(in), target :: vdw2

Nonbonded data structure
integer(kind=ip), intent(in) :: pairs(2,n)

pairs of atoms for which the interaction should be computed
real(kind=rp), intent(in) :: s(:)

scaling factors for each interaction
integer(kind=ip), intent(in) :: n

number of pairs for which the interaction should be computed
real(kind=rp), intent(inout) :: grad1(3,vdw1%top%mm_atoms)

Potential, result will be added
real(kind=rp), intent(inout) :: grad2(3,vdw2%top%mm_atoms)

Potential, result will be added

Calls

proc~~vdw_geomgrad_inter_restricted~~CallsGraph proc~vdw_geomgrad_inter_restricted vdw_geomgrad_inter_restricted proc~fatal_error fatal_error proc~vdw_geomgrad_inter_restricted->proc~fatal_error proc~get_rij0_inter get_Rij0_inter proc~vdw_geomgrad_inter_restricted->proc~get_rij0_inter proc~rij_jacobian Rij_jacobian proc~vdw_geomgrad_inter_restricted->proc~rij_jacobian proc~get_eij_inter get_eij_inter proc~vdw_geomgrad_inter_restricted->proc~get_eij_inter proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~close_output->proc~ommp_message

Called by

proc~~vdw_geomgrad_inter_restricted~~CalledByGraph proc~vdw_geomgrad_inter_restricted vdw_geomgrad_inter_restricted proc~qm_helper_vdw_geomgrad qm_helper_vdw_geomgrad proc~qm_helper_vdw_geomgrad->proc~vdw_geomgrad_inter_restricted proc~ommp_qm_helper_vdw_geomgrad ommp_qm_helper_vdw_geomgrad proc~ommp_qm_helper_vdw_geomgrad->proc~qm_helper_vdw_geomgrad proc~c_ommp_qm_helper_vdw_geomgrad C_ommp_qm_helper_vdw_geomgrad proc~c_ommp_qm_helper_vdw_geomgrad->proc~ommp_qm_helper_vdw_geomgrad

Contents